GENERAL INFO

Title: 000221777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -582.060365711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6819 0.9897 -1.2550 1.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5247 -83.7111 -84.1695 -0.6795 0.1048 3.6504

JOB |

Energies

Energy Value Units
SCF Done: -582.060349926 Eh
Zero-point correction 0.310376 Eh
Thermal correction to Energy 0.327588 Eh
Thermal correction to Enthalpy 0.328532 Eh
Thermal correction to Gibbs Free Energy 0.263200 Eh
Sum of electronic and zero-point Energies -581.749974 Eh
Sum of electronic and thermal Energies -581.732762 Eh
Sum of electronic and thermal Enthalpies -581.731818 Eh
Sum of electronic and thermal Free Energies -581.797150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6645 0.7803 -1.4033 1.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4864 -82.5471 -85.4008 -0.4108 0.1564 3.3870

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